Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is © The Owner Societies 2013
Supporting information for
Li diffusion through the doped and defected graphene
Deya Dasa , Seungchul Kimb , Kwang-Ryeol Leeb , and Abhishek K. Singh∗a
a
b
Materials Research Centre, Indian Institute of Science, Bangalore 560012, India
Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791, Korea
1. NEB overestimates the energy barrier compared to Single point calculation with in 0.5-10 %
error range.
(a)
pristine
NEB: 10.07 eV
SP: 10.02 eV
(b)
divacancy
NEB: 1.43 eV
SP: 1.34 eV
1.5
Energy (eV)
Energy (eV)
10
2
5
1
0.5
0
-2
-1
0
1
Distance from graphene (Å)
(c) 2.5 3N doped
monovacancy
NEB: 1.96 ev
SP: 1.77 eV
2
-1
0
1
Distance from graphene sheet (Å)
2B doped
divacancy (t2)
2
NEB: 1.68 eV
SP: 1.54 eV
1.5
1.5
1
1
0.5
0.5
0
(d)
Energy (eV)
Energy(eV)
2
0
-2
2
0
-2
-1
0
1
Distance from graphene sheet (Å)
-1
0
1
Distance from graphene sheet (Å)
2
Figure S1: Comparison between single point calculation and nudged elastic band (NEB) method for (a) pristine
graphene, (b) graphene with divacancy, (c) three nitrogen doped monovacancy and (d) two boron doped divacancy
(type 2)
1
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is © The Owner Societies 2013
2. The PDOS peak of Li in the conduction band lies almost in the same position for B doped
divacancy.
graphene
2
gr-Li
total
C-2p
Density of states (in arb. unit)
0
2
0
2
gr-di-1B
Li-2s
0
2 gr-di-1B-Li
B-2p
1
0
2
gr-di-2B
1
1
0
2
0
2
gr-di-2B (t2)
1
1
0
0
2
gr-di-3B
gr-di-2B-Li
gr-di-2B(t2)-Li
gr-di-3B-Li
1
0
2
0
2
gr-di-4B
1
0
gr-di-4B-Li
1
-5
0
0
Energy (ev)
-5
0
Figure S2: Density of states for pristine and B doped divacancy graphene in the (a) absence and (b) presence of Li
In the case of B doping, the PDOS peak of Li shifts to the higher energy value above the Fermi level
indicating stronger Li adsorption energy compared to the pristine graphene case. The existence of this peak
almost in the same position for all the B doped divacancy cases corresponds to consistently low energy
barriers and better adsorption energies.
2